Cage‐Like Porous Materials with Simultaneous High C₂H₂Storage and Excellent C₂H₂/CO₂Separation Performance

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Adsorption‐based separation is an important technology for C 2 H 2 purification due to the environmentally friendly and energy‐efficient advantage. In addition to the high selectivity of C 2 H 2 /CO 2 , the high uptake of C 2 H 2 also plays an important role in the separation progress. However, the trade‐off between adsorption capacity and separation performance is still in a dilemma. Herein, we report a series of cage‐like porous materials named FJI‐H8‐R (R=Me, Et, n Pr and i Pr) which all have high C 2 H 2 uptakes at 1 bar and 298 K. Dynamic breakthrough studies show that they all exhibit excellent C 2 H 2 /CO 2 separation performance. Particularly, FJI‐H8‐Me possesses a long breakthrough time up to 90 min g −1 . Additionally, Grand Canonical Monte Carlo (GCMC) simulation reveals that the suitable pore space and geometry contribute much to the excellent separation performance.